The intensifying pressures of population growth, climate change, and resource depletion have exposed critical interdependencies among water, energy, and food systems that traditional sectoral management approaches fail to address. Agriculture, as the largest consumer of freshwater and a significant energy user while being the primary food production sector, sits at the center of these nexus interactions, facing urgent demands for resource conservation and system optimization. This article examines the integration of engineering solutions and computational approaches for optimizing the water–energy–food nexus in sustainable agricultural systems. Through analysis of efficient irrigation technologies, renewable energy integration, smart pumping and fertigation systems, coupled with computational tools including system dynamics modeling, multi-objective optimization algorithms, and AI-based decision support, the article demonstrates how nexus-aware interventions can achieve simultaneous resource conservation and productivity enhancement. Five synthesis tables present conceptual nexus frameworks with sustainability objectives, engineering interventions and their efficiency mechanisms, computational modeling approaches with decision variables, policy instruments supporting nexus integration, and comparative analysis of integrated system advantages and scalability considerations. The article concludes that realizing nexus optimization potential requires transdisciplinary collaboration, data infrastructure investment, policy coordination across sectors, and context-specific adaptation of technologies to diverse farming systems, with particular attention to smallholder inclusion in digital and engineering transitions.