The application of statistical analysis and quantum chemical models on the corrosion inhibition of mild steel in hydrochloric acid in presence of phenylthiourea （PTU） as corrosion inhibitor have been investigated. Two mathematical models were used, second order polynomial model and Arrhenius type equation model. STATISTICA software based on Levenberg-Marquardt estimation method was used to evaluate the coefficients of two Models. It follows that the two models were suitable to represent the corrosion rate data at different conditions. The correlation coefficient of second order polynomial model was 0.973, while for the Arrhenius type model was 0.919. The structure of inhibitor was optimized by ArgusLab 4.0.1 package. The quantum chemical parameters （EHoMO, ELUMO, AE, and dipole moment μ） were estimated by PM3-SCF method.
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