In this work, the method (water extraction way) was uesd to acquire Artocarpus heterophyllus Lamleaves extract (AHLLE). We refer to the relevant references on the composition of Artocarpus heterophyllusLam leaves and perform Fourier infrared spectroscopy analysis for AHLLE. It can be concluded thatAHLLE contains 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one (DPD), (2R,3R)-2-(2,4-dihydroxyphenyl)-3 ,5,7-trihydroxychroman-4-one (DPT), 3-(4-hydroxyphenyl)acrylic acid (HPT), and5-(6-hydroxybenzofuran-2-yl)benzene-1,3-diol (HBB). Quantum chemical calculations (QCC) data andmolecular dynamics (MD) simulations results show that DPD, DPT, HPT, and HBB all have the potentialof excellent corrosion inhibitors. Scanning electron microscope (SEM) results and atomic force microscope(AFM) test results show that after adding AHLLE to H2SO4 environment, the copper surface is stillcorrespondingly flat. In addition, the results of electrochemical experiments indicate that the AHLLE is500 ppm, the anti-corrosion efficiency obtained from electrochemical impedance spectroscopy datacan reach 97.3%. With the temperature augments to 313 K, the corrosion inhibition nature of AHLLEcan still be maintained to 97%. AHLLE is adsorbed onto the Cu surface and belongs to Langmuir monolayeradsorption.