The corrosion inhibition of X70 steel by N(CH3)4+ OH-in 0.5M H2SO4 at 298K was investigated through experimental and computational methods. The weight loss method, potentiodynamic polarization, and electrochemical impedance spectroscopy (EIS) were employed to evaluate the inhibition performance of the inhibitor. Theoretical calculations based on molecular dynamics were used to analyze the adsorption behavior of the inhibitor molecules and the interaction between the inhibitor and the steel surface. The results indicated a mixed inhibition mode and an increase in charge transfer resistance due to the adsorption of inhibitor molecules on the steel surface. The calculated inhibition efficiencies show good agreement, with a maximum value of 85.88%. The adsorption follows the Langmuir isotherm. Optical microscopy (OM) observations confirm the presence of an inhibitor film on the steel surface, effectively reducing the corrosion rate. Molecular dynamics simulation reveals that the studied inhibitor molecules were adsorbed nearly to the Fe surface. The adsorption of inhibitors on the Fe (110) surface is spontaneous, strong, and stable.