Theoretical approaches for example quantum calculation and Monte Carlo (MC) simulations are very much important in studying corrosion inhibitors due to a comparatively rapid method of learning the structures. In this article, several semi-empirical quantum calculations methods (AM1, PM3, and PM6) were utilized to study the corrosion inhibition efficiency (CIE) of some triazoles as inhibitors of metal corrosion (mild steel introduced to 1 M hydrochloric acid). MC simulation technique was utilized for this study to calculated adsorption energies. Optimized ground state geometries, energy level of highest occupied molecular orbital (EHOMO), energy level of lowest unoccupied molecular orbital (ELUMO), adsorption energies, and dipole moment (μ) were correlated to CIE of triazole derivatives. Three equations were suggested to compute CIE. The good agreement was found between CIEexp and CIEcalc. The correlation coefficient (R) between CIEexp and CIEcalc lies between the ranges of 0.931 to 0.955. AM1, PM3, and PM6 were found to be effective to measure CIE. Regression analysis uses fewer quantum parameters when adsorption energy is included in the nonlinear equation. Eads could be able to cut down on the number of descriptors to create models that are easier to use and shorter.