The inhibition mechanism of thiourea (TU) and hexamethylenetetramine (HMTA) mixed in 15% HCl solution on N80 surface was investigated by potentiodynamic polarization, electrochemical impedance spectroscopy measurements, and surface morphology analysis. Quantum chemical calculations and molecular dynamics simulations were performed to study the properties of TU and HMTA. The results showed that the inhibitors can form strong bonds and stable films on the surface, which inhibits the cathodic and anodic reactions in HCl solution and reduces the diffusion coefficients of corrosive particles.