The processes coupled with carbon and water exchange are linked to crop assimilation, water consumption, controlling crop growth and development, and ultimately determining crop yield. Therefore, studying the characteristics of crop water constraints and their controlling factors at multiple scales is of great significance for regional and global food production stability and food security. Employing field observations and a comprehensive literature review, this study investigates the maximum water-use efficiency of wheat and its governing factors at both leaf and canopy (ecosystem) scales. The results demonstrate remarkable consistency and well-defined boundaries in maximum water-use efficiency across diverse climate regions and wheat varieties, both at the leaf and agricultural ecosystem scales. At the leaf scale, the maximum water-use efficiency of wheat was 4.5 μg C mg−1 H2O, while for wheat agricultural ecosystems, on a daily scale, the maximum water-use efficiency was 4.5 g C kg−1 H2O. Meanwhile, the maximum water-use efficiency of wheat agricultural ecosystems decreased continuously with increasing time scales, with values of 6.5, 4.5, 3.5, and 2 g C kg−1 H2O for instantaneous, daily, weekly, and monthly scales, respectively. Environmental factors, primarily vapor pressure deficit, light, and soil water content, exert significant control over leaf-level water-use efficiency. Similarly, the maximum water-use efficiency of agricultural ecosystems fluctuates in response to daily variations in meteorological elements. C3 crops like wheat exhibit remarkable resilience in their carbon–water exchange patterns across diverse environmental conditions. The findings in the current research can serve as a reference for improving crop water-use efficiency.