The therapeutic application of natural products is yet to be investigated to their full potential. In the current study, identification of a few natural molecules from Bacopa monnieri methanolic extract was attempted, which may display notable interaction potential with the thyroxine-binding globulin (TBG) protein and Thyroid peroxidase (TPO). The triiodothyronine (T3) thyroid hormone binds with TBG and TPO proteins after its secretion, thereby causing thyroid-mediated activities. An imbalanced release of T3 could cause detrimental activity within the human body. Therefore, an effective way to minimize this condition would be to synergize the TBG and TPO proteins. A few probable candidates were obtained from Bacopa monnieri methanolic extract and performed molecular docking studies. Molecules such as 3, 5-bis (1,1-dimethyl ethyl), methyl 3-bromo-1-adamantane acetate, galactopyranoside, 1-octylthio-1-deoxy, 1, 2-benzenediol, thymol and carvacrol derivative showed notable TBD and TPO binding efficiency.