Molecular dynamics simulation method was adopted to investigate the synergistic inhibition mechanism of three inhibitor membranes, including ODD–Cl − , ODD–Br − and ODD–I − . The effects of diffusion coefficient, fractional free volume, self-diffusion coefficient and interaction energy on the synergistic inhibition mechanism were studied. The results demonstrated that the value of diffusion coefficient, fractional free volume, self-diffusion coefficient and interaction energy decreased in the order ODD–Cl − >ODD–Br − >ODD–I − . The synergistic inhibition effect increased in the order ODD–Cl − <ODD–Br − <ODD–I − . It agreed well with the previous experimental results.