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<jats:title>Abstract</jats:title><jats:p>A novel tablet formulation using <jats:italic>Lippia alba</jats:italic> was developed with spray‐dried extract leaf to obtain a product with anxiolytic properties. This work describes <jats:italic>in silico</jats:italic> study, extracting chemical qualitative and quantitative profiles, and the development and formulation of chemical‐physical characterization. A comprehensive understanding of <jats:italic>L. alba</jats:italic> oral dosage form components was obtained using a method based on high‐performance liquid chromatography coupled with a quadrupole time‐of‐flight mass spectrometer for the separation and characterization of <jats:italic>L. alba</jats:italic> tablets. Liquid chromatography‐tandem mass spectrometry analysis and Global Natural Product Social Molecular Networking allowed the identification of 36 compounds in the spray‐dried extract including flavonoids, iridoids, and phenylpropanoids glycosides. To determine biological markers, <jats:italic>in silico</jats:italic> analyzes were carried out with 15 compounds previously identified in this species. Acteoside was suggested as a biological marker, and the results of the Prediction of Activity Spectra for Substances pointed to a possible anxiolytic action. A quantitative method by high‐performance liquid chromatography‐diode array detection for Acteoside was also validated. The extract and formulation showed excellent flow characteristics, which favored the development of the formulation by direct compression. The tablets obtained were met for the quality control tests. Associating chemical strategies and technological development the novel tablet formulation could be used as a treatment for anxiolytic disorders.</jats:p>