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This study successfully developed a novel molecularly imprinted ultrafiltration membrane (MIUM) for energy-efficient and selective removal of dibutyl phthalate (DBP) from wastewater. Guided by Gaussian simulations, methacrylic acid (MAA) was identified as the optimal functional monomer, achieving the strongest binding energy (ΔE = −0.0698 a.u.) with DBP at a 1:6 molar ratio, providing a foundation for precise cavity construction. DBP-imprinted polymers (MIPs) synthesized via bulk polymerization were integrated into polysulfone membranes through phase inversion. The optimized MIUM (81.27% polymer content) exhibited exceptional performance under low-pressure operation (0.2 MPa), with a water flux of 111.49 L·m²·h⁻¹ and 92.87% DBP rejection, representing a 43% energy saving compared to conventional nanofiber membranes requiring 0.4 MPa. Structural characterization confirmed synergistic effects between imprinted cavities and membrane transport properties as the key mechanism for efficient separation. Notably, MIUM demonstrated remarkable selectivity, achieving 91.57% retention for DBP while showing limited affinity for structurally analogous phthalates (e.g., diethyl/diisononyl phthalates). The membrane maintained > 70% retention after 10 elution cycles, highlighting robust reusability. These findings establish a paradigm for molecular simulation-guided design of selective membranes, offering an innovative solution for low-energy removal of endocrine disruptors. The work advances wastewater treatment technologies by balancing high permeability, targeted pollutant removal, and operational sustainability, with direct implications for mitigating environmental risks and improving water quality management. Full article