[Objective] The coupling and coordination relationship between green transition of farmland use and green total factor productivity of grain under the dual constraints of resources and environment, as well as the spatiotemporal evolution of driving factors were analyzed, in order to provide theoretical support for agricultural green transition in the region. [Methods] Based on arable land use and grain production data, combined with carbon emissions and non-point source pollution coefficients, the spatiotemporal evolution trend of the coupling coordination level of green transition of farmland use and green total factor productivity of grain in the Tarim River basin from 2000 to 2021 was analyzed using the entropy method, Super-EBM model, and coupling coordination degree model. The driving factors were analyzed using spatiotemporal geographically weighted regression model. [Results] ① During the study period, the green transition of farmland use and green total factor productivity of grain in various prefectures in the Tarim River Basin were generally in a highly coupled stage. The coordination level was generally low, and the coordination type improved from general to good coordination. The overall coupling coordination showed an upward trend, with the average value rising from 0.643 to 0.872, an increase of 35.6%. The coupling coordination type progressed from primary to good coordination. ② Spatially, the coupling coordination level showed a distribution pattern of high in the middle and low in the east and west, with regional differences showing a fluctuation trend. ③ The driving factors showed stage-specific characteristics: natural factors turned from negative to positive and fluctuated, economic factors turned from positive to negative drivers, and social factors experienced alternating positive and negative fluctuations. [Conclusion] It is recommended that the Tarim River basin embraces the concept of green agricultural development, implements spatially adaptive governance strategies, promotes collaborative innovation in technology and institutions, and drives the coupled and coordinated development of green transition of farmland use and green total factor productivity of grain.